2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol

C13H19BrO2 — CID 66060269

IUPAC2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol
SMILESCOc1ccc(CC(CO)C(C)C)cc1Br
InChIInChI=1S/C13H19BrO2/c1-9(2)11(8-15)6-10-4-5-13(16-3)12(14)7-10/h4-5,7,9,11,15H,6,8H2,1-3H3
InChIKeyZQGFHWAWKFPQPC-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.26
Rot. Bonds5

About 2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol

2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol (PubChem CID 66060269) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol
PubChem CID66060269
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol
SMILESCOc1ccc(CC(CO)C(C)C)cc1Br
InChIInChI=1S/C13H19BrO2/c1-9(2)11(8-15)6-10-4-5-13(16-3)12(14)7-10/h4-5,7,9,11,15H,6,8H2,1-3H3
InChIKeyZQGFHWAWKFPQPC-UHFFFAOYSA-N
XLogP3.26
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-bromo-4-methoxyphenyl)-3-ethoxy-4-methylpentan-2-ol
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3-(3-bromo-4-methoxyphenyl)-2-methyl-N-propan-2-ylpropan-1-amine
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3-(3-bromo-4-methoxyphenyl)-2-(2-chlorophenyl)propan-1-ol
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3-(3-bromo-4-methoxyphenyl)-2-(2-fluorophenyl)propan-1-ol
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CID 43221071

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol (CID 66060269) is 2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol is COc1ccc(CC(CO)C(C)C)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol?
The InChIKey is ZQGFHWAWKFPQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-9(2)11(8-15)6-10-4-5-13(16-3)12(14)7-10/h4-5,7,9,11,15H,6,8H2,1-3H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol?
2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol has a molecular weight of 287.20 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-ol is sourced from PubChem (CID 66060269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).